4-{1-[(1,2-dimethyl-1H-imidazol-5-yl)methyl]pyrrolidin-3-yl}-1-(2-methylpropyl)piperidine

• ChemBase编号: 345617
• 分子式: C19H34N4
• 平均质量: 318.50006
• 单一同位素质量: 318.27834711
• SMILES: c1(n(c(nc1)C)C)CN1CC(C2CCN(CC2)CC(C)C)CC1
• Canonical SMILES: CC(CN1CCC(CC1)C1CCN(C1)Cc1cnc(n1C)C)C
• InChI: InChI=1S/C19H34N4/c1-15(2)12-22-8-5-17(6-9-22)18-7-10-23(13-18)14-19-11-20-16(3)21(19)4/h11,15,17-18H,5-10,12-14H2,1-4H3
• InChIKey: NYPJELBGZLRNJU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{1-[(1,2-dimethyl-1H-imidazol-5-yl)methyl]pyrrolidin-3-yl}-1-(2-methylpropyl)piperidine
• IUPAC传统名: 4-{1-[(2,3-dimethylimidazol-4-yl)methyl]pyrrolidin-3-yl}-1-(2-methylpropyl)piperidine
• 别名: 4-{1-[(1,2-dimethyl-1H-imidazol-5-yl)methyl]-3-pyrrolidinyl}-1-isobutylpiperidine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -4.703323
• LogD (pH = 7.4): -1.9130117
• Log P: 2.0526793
• 摩尔折射率: 98.2017 cm^3
• 极化性: 38.059895 Å^3
• 极化表面积: 24.3 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.76
• LOG S: -2.56
• 极化表面积: 24.3 Å^2
• 可自由旋转的化学键: 4